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PUBCHEM-ZINC06416219

 MMsINC code: MMs03717299
Type: Ionized
Formula: C5H8NO7-
SMILES:   OC(C(O)C(=O)NO)C(O)C(=O)[O-]
InChI:   InChI=1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2+,3+/m1/s1

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Potential Energy
Epot(MMFF94)=43.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.119 g/mol  logS: 0.67884  SlogP: -4.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121674  Sterimol/B1: 2.87877  Sterimol/B2: 3.43568  Sterimol/B3: 3.555
  Sterimol/B4: 3.97156  Sterimol/L: 10.8256 
 
 Surface and Volume Properties
  Accessible surface: 331.168  Positive charged surface: 158.485  Negative charged surface: 172.684  Volume: 142.875
  Hydrophobic surface: 48.5309  Hydrophilic surface: 282.6371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03717298
PUBCHEM-ZINC06416219